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CAS No.: | 888-60-8 |
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Name: | 1H-Imidazole-4,5-dicarboxylic acid, 2-phenyl- |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H8N2O4 |
Molecular Weight: | 232.196 |
Synonyms: | 1H-Imidazole-4,5-dicarboxylic acid, 2-phenyl- |
Density: | 1.534 g/cm3 |
Boiling Point: | 604 °C at 760 mmHg |
Flash Point: | 319.1 °C |
PSA: | 103.28000 |
LogP: | 1.47310 |
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The 1H-Imidazole-4,5-dicarboxylicacid, 2-phenyl-, with CAS registry number 888-60-8, has the systematic name of 2-phenyl-1H-imidazole-4,5-dicarboxylic acid. Besides this, it is also called 1H-Imidazole-4,5-dicarboxylic acid, 2-phenyl-. And the chemical formula of this chemical is C11H8N2O4.
Physical properties of 1H-Imidazole-4,5-dicarboxylicacid, 2-phenyl-: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 70.42 Å2; (11)Index of Refraction: 1.68; (12)Molar Refractivity: 57.22 cm3; (13)Molar Volume: 151.3 cm3; (14)Polarizability: 22.68×10-24cm3; (15)Surface Tension: 84.3 dyne/cm; (16)Density: 1.534 g/cm3; (17)Flash Point: 319.1 °C; (18)Enthalpy of Vaporization: 94.45 kJ/mol; (19)Boiling Point: 604 °C at 760 mmHg; (20)Vapour Pressure: 1.94E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2nc(c1ccccc1)nc2C(=O)O
(2)InChI: InChI=1/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)
(3)InChIKey: GTYWKHXMYZVFSU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)
(5)Std. InChIKey: GTYWKHXMYZVFSU-UHFFFAOYSA-N